CID 170594396

C23H22BF3N2O2 — CID 170594396

IUPAC—
SMILES[B]c1cc(N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)nc(C)c1C(F)(F)F
InChIInChI=1S/C23H22BF3N2O2/c1-15-22(23(25,26)27)20(24)12-21(28-15)29(13-16-4-8-18(30-2)9-5-16)14-17-6-10-19(31-3)11-7-17/h4-12H,13-14H2,1-3H3
InChIKeyLQKZPBBGHXHMJE-UHFFFAOYSA-N
MW426.25 g/mol
LogP4.43
Rot. Bonds7

About CID 170594396

CID 170594396 (PubChem CID 170594396) has the molecular formula C23H22BF3N2O2 and a molecular weight of 426.25 g/mol.

Molecular Properties

Compound NameCID 170594396
PubChem CID170594396
Molecular FormulaC23H22BF3N2O2
Molecular Weight426.25 g/mol
Exact Mass426.17
IUPAC Name—
SMILES[B]c1cc(N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)nc(C)c1C(F)(F)F
InChIInChI=1S/C23H22BF3N2O2/c1-15-22(23(25,26)27)20(24)12-21(28-15)29(13-16-4-8-18(30-2)9-5-16)14-17-6-10-19(31-3)11-7-17/h4-12H,13-14H2,1-3H3
InChIKeyLQKZPBBGHXHMJE-UHFFFAOYSA-N
XLogP4.43
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.25
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

N,N-bis[(4-methoxyphenyl)methyl]-4,6-dimethyl-5-(trifluoromethyl)pyridin-2-amine
CID 172512978
6-bromo-4-chloro-N,N-bis[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)pyridin-2-amine
CID 172607469
N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)-6-trimethylstannylpyrimidin-2-amine
CID 171756751
3-[[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanenitrile
CID 172588417
3-bromo-5-chloro-N,N-bis[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)aniline
CID 170907615
6-bromo-N-[(4-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-5-(trifluoromethyl)pyridin-2-amine
CID 164875848
6-chloro-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine
CID 59548404
6-(2,4-dichloro-8-fluoropyrido[4,3-d]pyrimidin-7-yl)-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
CID 166453927
3-bromo-2,6-difluoro-N,N-bis[(4-methoxyphenyl)methyl]-5-methyl-4-(trifluoromethyl)aniline
CID 171756742
CID 170595354
CID 170595354
2-amino-4-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5-chloro-3,6-difluorobenzamide
CID 164875811
7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-methyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 146389329

Frequently Asked Questions

What is the IUPAC name of CID 170594396?
The IUPAC name of CID 170594396 (CID 170594396) is not available.
What is the SMILES notation for CID 170594396?
The canonical SMILES for CID 170594396 is [B]c1cc(N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)nc(C)c1C(F)(F)F.
What is the InChIKey of CID 170594396?
The InChIKey is LQKZPBBGHXHMJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BF3N2O2/c1-15-22(23(25,26)27)20(24)12-21(28-15)29(13-16-4-8-18(30-2)9-5-16)14-17-6-10-19(31-3)11-7-17/h4-12H,13-14H2,1-3H3.
What are the key properties of CID 170594396?
CID 170594396 has a molecular weight of 426.25 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170594396 is sourced from PubChem (CID 170594396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).